3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H32F3NO7 — CID 22233791

IUPAC3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C26H32F3NO7/c1-3-35-23(24(31)32)17-19-7-9-21(10-8-19)36-16-13-30(12-15-34-14-11-26(2,28)29)25(33)37-22-6-4-5-20(27)18-22/h4-10,18,23H,3,11-17H2,1-2H3,(H,31,32)
InChIKeyLHZQXHHREVAJLH-UHFFFAOYSA-N
MW527.54 g/mol
LogP4.80
Rot. Bonds16

About 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233791) has the molecular formula C26H32F3NO7 and a molecular weight of 527.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233791
Molecular FormulaC26H32F3NO7
Molecular Weight527.54 g/mol
Exact Mass527.21
IUPAC Name3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C26H32F3NO7/c1-3-35-23(24(31)32)17-19-7-9-21(10-8-19)36-16-13-30(12-15-34-14-11-26(2,28)29)25(33)37-22-6-4-5-20(27)18-22/h4-10,18,23H,3,11-17H2,1-2H3,(H,31,32)
InChIKeyLHZQXHHREVAJLH-UHFFFAOYSA-N
XLogP4.80
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230790
3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231436
2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22231862
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[2-[(4-fluorophenyl)methoxy]ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232998
3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230844
3-[4-[2-[2-(2,2-difluorobutoxy)ethyl-(4-phenoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232738
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-[(4-phenoxyphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230324
3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234237
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232397
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229851

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233791) is 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LHZQXHHREVAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO7/c1-3-35-23(24(31)32)17-19-7-9-21(10-8-19)36-16-13-30(12-15-34-14-11-26(2,28)29)25(33)37-22-6-4-5-20(27)18-22/h4-10,18,23H,3,11-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 527.54 g/mol, XLogP of 4.80, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).